Here, we present a GPU-accelerated OpenCL implementation of a back-propagation artificial neural network for the creation of QSAR models for drug discovery and virtual high-throughput screening. A QSAR model for HSD achieved an enrichment of 5.9 and area under the curve of 0.83 on an independent data set which signifies sufficient predictive ability for virtual high-throughput screening efforts. The speed-up demonstrated on this data set allows for the complete cross-validated feature optimization of QSAR models based on ANNs within 24 hours on a workstation equipped with 4 consumer GPUs of $260 each (GTX 470), achieving performance equal to that of ~340 cores. This GPU-accelerated ANN framework for the creation of optimized QSAR models from biological data will be available free of charge for academic users at http:\/\/www.meilerlab.org through a server interface.<\/p>\n","protected":false},"excerpt":{"rendered":"
Here, we present a GPU-accelerated OpenCL implementation of a back-propagation artificial neural network for the creation of QSAR models for drug discovery and virtual high-throughput screening. A QSAR model for HSD achieved an enrichment of 5.9 and area under the curve of 0.83 on an independent data set which signifies sufficient predictive ability for virtual […]<\/p>\n","protected":false},"author":351,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_jetpack_memberships_contains_paid_content":false,"footnotes":"","jetpack_publicize_message":"","jetpack_publicize_feature_enabled":true,"jetpack_social_post_already_shared":false,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2}},"categories":[10,90,3],"tags":[7,645,1781,34,20,953,1793,958,199,378],"class_list":["post-3422","post","type-post","status-publish","format-standard","hentry","category-biology","category-opencl","category-paper","tag-ati","tag-ati-radeon-hd-5970","tag-biology","tag-neural-networks","tag-nvidia","tag-nvidia-geforce-gtx-470","tag-opencl","tag-poster","tag-tesla-c1060","tag-tesla-c2050"],"views":2660,"jetpack_publicize_connections":[],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"_links":{"self":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/posts\/3422","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/users\/351"}],"replies":[{"embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=3422"}],"version-history":[{"count":0,"href":"https:\/\/hgpu.org\/index.php?rest_route=\/wp\/v2\/posts\/3422\/revisions"}],"wp:attachment":[{"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=3422"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=3422"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/hgpu.org\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=3422"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}